3,5-bis(4-nitrophenoxy)benzoic acid

C19H12N2O8 — CID 16760376

IUPAC3,5-bis(4-nitrophenoxy)benzoic acid
SMILESO=C(O)c1cc(Oc2ccc([N+](=O)[O-])cc2)cc(Oc2ccc([N+](=O)[O-])cc2)c1
InChIInChI=1S/C19H12N2O8/c22-19(23)12-9-17(28-15-5-1-13(2-6-15)20(24)25)11-18(10-12)29-16-7-3-14(4-8-16)21(26)27/h1-11H,(H,22,23)
InChIKeyJOSXKPZXMVHRKU-UHFFFAOYSA-N
MW396.31 g/mol
LogP4.79
Rot. Bonds7

About 3,5-bis(4-nitrophenoxy)benzoic acid

3,5-bis(4-nitrophenoxy)benzoic acid (PubChem CID 16760376) has the molecular formula C19H12N2O8 and a molecular weight of 396.31 g/mol. Its IUPAC name is 3,5-bis(4-nitrophenoxy)benzoic acid.

Molecular Properties

Compound Name3,5-bis(4-nitrophenoxy)benzoic acid
PubChem CID16760376
Molecular FormulaC19H12N2O8
Molecular Weight396.31 g/mol
Exact Mass396.06
IUPAC Name3,5-bis(4-nitrophenoxy)benzoic acid
SMILESO=C(O)c1cc(Oc2ccc([N+](=O)[O-])cc2)cc(Oc2ccc([N+](=O)[O-])cc2)c1
InChIInChI=1S/C19H12N2O8/c22-19(23)12-9-17(28-15-5-1-13(2-6-15)20(24)25)11-18(10-12)29-16-7-3-14(4-8-16)21(26)27/h1-11H,(H,22,23)
InChIKeyJOSXKPZXMVHRKU-UHFFFAOYSA-N
XLogP4.79
TPSA142.04 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.31
LogP ≤ 54.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

3-(4-Nitrophenoxy)benzoic acid
CID 767919
4-(4-Nitrophenoxy)benzoic acid
CID 292066
3-(2-Nitrophenoxy)benzoic acid
CID 691554
4-Nitrophenyl Salicylate
CID 578045
4-[4-(4-Nitrophenoxy)benzoyl]benzoic acid
CID 10428773
(E)-3-(5-Benzyloxy-2-nitro-phenyl)-2-phenyl-acrylic acid
CID 10690863
(E)-3-(5-Benzyloxy-2-nitro-phenyl)-2-(2-fluoro-phenyl)-acrylic acid
CID 11794876
4-[3-(4-Carboxyphenoxy)-5-nitrophenoxy]benzoic acid
CID 1102917
2-(4-Nitrophenoxy)benzoic acid
CID 458969
3,5-bis(4-aminophenoxy)benzoic Acid
CID 11175081
5-[(3-Nitrobenzyl)oxy]benzene-1,3-Dicarboxylic Acid
CID 73659130
2-(2-Fluorophenyl)-3-(2-nitro-5-phenylmethoxyphenyl)prop-2-enoic acid
CID 49823730

Frequently Asked Questions

What is the IUPAC name of 3,5-bis(4-nitrophenoxy)benzoic acid?
The IUPAC name of 3,5-bis(4-nitrophenoxy)benzoic acid (CID 16760376) is 3,5-bis(4-nitrophenoxy)benzoic acid.
What is the SMILES notation for 3,5-bis(4-nitrophenoxy)benzoic acid?
The canonical SMILES for 3,5-bis(4-nitrophenoxy)benzoic acid is O=C(O)c1cc(Oc2ccc([N+](=O)[O-])cc2)cc(Oc2ccc([N+](=O)[O-])cc2)c1.
What is the InChIKey of 3,5-bis(4-nitrophenoxy)benzoic acid?
The InChIKey is JOSXKPZXMVHRKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H12N2O8/c22-19(23)12-9-17(28-15-5-1-13(2-6-15)20(24)25)11-18(10-12)29-16-7-3-14(4-8-16)21(26)27/h1-11H,(H,22,23).
What are the key properties of 3,5-bis(4-nitrophenoxy)benzoic acid?
3,5-bis(4-nitrophenoxy)benzoic acid has a molecular weight of 396.31 g/mol, XLogP of 4.79, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-bis(4-nitrophenoxy)benzoic acid is sourced from PubChem (CID 16760376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).